Adrian Roitberg
Adrian Roitberg
University of Florida, Chemistry Department
Verified email at ufl.edu - Homepage
TitleCited byYear
Comparison of multiple Amber force fields and development of improved protein backbone parameters
V Hornak, R Abel, A Okur, B Strockbine, A Roitberg, C Simmerling
Proteins: Structure, Function, and Bioinformatics 65 (3), 712-725, 2006
52252006
AMBER 9
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 45, 2006
36902006
Amber 14
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, 2014
3618*2014
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
24962008
AMBER 6, University of California, San Francisco, 1999
DA Case, DA Pearlman, JW Caldwell, TE Cheatham III, WS Ross, ...
There is no corresponding record for this reference, 2007
1178*2007
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
BR Miller III, TD McGee Jr, JM Swails, N Homeyer, H Gohlke, AE Roitberg
Journal of chemical theory and computation 8 (9), 3314-3321, 2012
10972012
Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz
AG Markelz, A Roitberg, EJ Heilweil
Chemical Physics Letters 320 (1-2), 42-48, 2000
7632000
All-atom structure prediction and folding simulations of a stable protein
C Simmerling, B Strockbine, AE Roitberg
Journal of the American Chemical Society 124 (38), 11258-11259, 2002
6392002
AMBER 8, University of California, San Francisco, 2004
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
There is no corresponding record for this reference, 9-174, 2008
615*2008
Smaller and faster: The 20-residue Trp-cage protein folds in 4 μs
L Qiu, SA Pabit, AE Roitberg, SJ Hagen
Journal of the American Chemical Society 124 (44), 12952-12953, 2002
3742002
Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification
V Mujica, M Kemp, A Roitberg, M Ratner
The Journal of chemical physics 104 (18), 7296-7305, 1996
3601996
The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description
SN Yaliraki, AE Roitberg, C Gonzalez, V Mujica, MA Ratner
The Journal of chemical physics 111 (15), 6997-7002, 1999
3591999
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
JS Smith, O Isayev, AE Roitberg
Chemical science 8 (4), 3192-3203, 2017
3192017
Coherent electron transport through an azobenzene molecule: a light-driven molecular switch
C Zhang, MH Du, HP Cheng, XG Zhang, AE Roitberg, JL Krause
Physical review letters 92 (15), 158301, 2004
2782004
Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivatives
CR Crecca, AE Roitberg
The Journal of Physical Chemistry A 110 (26), 8188-8203, 2006
2642006
Molecular wire conductance: Electrostatic potential spatial profile
V Mujica, AE Roitberg, M Ratner
The Journal of Chemical Physics 112 (15), 6834-6839, 2000
2352000
Mo/ller–Plesset perturbation theory applied to vibrational problems
LS Norris, MA Ratner, AE Roitberg, RB Gerber
The Journal of chemical physics 105 (24), 11261-11267, 1996
2291996
Long-time-step molecular dynamics through hydrogen mass repartitioning
CW Hopkins, S Le Grand, RC Walker, AE Roitberg
Journal of chemical theory and computation 11 (4), 1864-1874, 2015
2232015
Modeling side chains in peptides and proteins: Application of the locally enhanced sampling and the simulated annealing methods to find minimum energy conformations
A Roitberg, R Elber
The Journal of chemical physics 95 (12), 9277-9287, 1991
2181991
MOIL: A program for simulations of macromolecules
R Elber, A Roitberg, C Simmerling, R Goldstein, H Li, G Verkhivker, ...
Computer Physics Communications 91 (1-3), 159-189, 1995
1931995
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Articles 1–20